3-chloro-N-(2-methoxyethyl)-4-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 449016
• 分子式: C23H33ClN4O3
• 平均质量: 448.98612
• 单一同位素质量: 448.22411862
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H33ClN4O3/c1-16(2)12-18-14-19(27-26-18)15-28-9-6-20(7-10-28)31-22-5-4-17(13-21(22)24)23(29)25-8-11-30-3/h4-5,13-14,16,20H,6-12,15H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: QXPMFQCYXAGLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-4-({1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.179943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6529039
• LogD (pH = 7.4): 2.9253645
• Log P: 3.0375667
• 摩尔折射率: 124.3968 cm^3
• 极化性: 47.493828 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.64
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8